MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03194597

Type: Neutral
Formula: C₁₃H₈Cl₃NO₄S

SMILES:

Clc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H8Cl3NO4S/c14-9-5-11(16)12(6-10(9)15)22(20,21)17-8-3-1-7(2-4-8)13(18)19/h1-6,17H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0429 kcal/mol

Physical Properties
Molecular Weight: 380.635 g/mol	logS: -5.21899	SlogP: 4.1458	Reactive groups: 0

Topological Properties
Globularity: 0.239016	Sterimol/B1: 2.46933	Sterimol/B2: 4.23765	Sterimol/B3: 5.61343
Sterimol/B4: 5.93963	Sterimol/L: 12.7602

Surface and Volume Properties
Accessible surface: 517.638	Positive charged surface: 176.525	Negative charged surface: 341.113	Volume: 281
Hydrophobic surface: 349.295	Hydrophilic surface: 168.343

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03194598
PUBCHEM-ZINC05059533